4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C26H23ClFN3O4 — CID 122458083

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCNC(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C26H23ClFN3O4/c1-29-24(32)14-7-10-18-21(12-14)31(25(33)22-16(13-5-6-13)3-2-4-19(22)27)30-23(18)17-9-8-15(26(34)35)11-20(17)28/h2-4,8-9,11,13-14H,5-7,10,12H2,1H3,(H,29,32)(H,34,35)
InChIKeyFTDNRINDDKYCMJ-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.46
Rot. Bonds5

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458083) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458083
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCNC(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C26H23ClFN3O4/c1-29-24(32)14-7-10-18-21(12-14)31(25(33)22-16(13-5-6-13)3-2-4-19(22)27)30-23(18)17-9-8-15(26(34)35)11-20(17)28/h2-4,8-9,11,13-14H,5-7,10,12H2,1H3,(H,29,32)(H,34,35)
InChIKeyFTDNRINDDKYCMJ-UHFFFAOYSA-N
XLogP4.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122458083) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CNC(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is FTDNRINDDKYCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c1-29-24(32)14-7-10-18-21(12-14)31(25(33)22-16(13-5-6-13)3-2-4-19(22)27)30-23(18)17-9-8-15(26(34)35)11-20(17)28/h2-4,8-9,11,13-14H,5-7,10,12H2,1H3,(H,29,32)(H,34,35).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 495.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).